(1S,2S,4S)-2-ethynyl-3-methylidenebicyclo[2.2.1]heptan-2-ol

C10H12O — CID 129389246

IUPAC(1S,2S,4S)-2-ethynyl-3-methylidenebicyclo[2.2.1]heptan-2-ol
SMILESC#C[C@]1(O)C(=C)[C@H]2CC[C@H]1C2
InChIInChI=1S/C10H12O/c1-3-10(11)7(2)8-4-5-9(10)6-8/h1,8-9,11H,2,4-6H2/t8-,9-,10-/m0/s1
InChIKeyZAHQSGVJUNKRNT-GUBZILKMSA-N
MW148.21 g/mol
LogP1.34
Rot. Bonds

About (1S,2S,4S)-2-ethynyl-3-methylidenebicyclo[2.2.1]heptan-2-ol

(1S,2S,4S)-2-ethynyl-3-methylidenebicyclo[2.2.1]heptan-2-ol (PubChem CID 129389246) has the molecular formula C10H12O and a molecular weight of 148.21 g/mol. Its IUPAC name is (1S,2S,4S)-2-ethynyl-3-methylidenebicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1S,2S,4S)-2-ethynyl-3-methylidenebicyclo[2.2.1]heptan-2-ol
PubChem CID129389246
Molecular FormulaC10H12O
Molecular Weight148.21 g/mol
Exact Mass148.09
IUPAC Name(1S,2S,4S)-2-ethynyl-3-methylidenebicyclo[2.2.1]heptan-2-ol
SMILESC#C[C@]1(O)C(=C)[C@H]2CC[C@H]1C2
InChIInChI=1S/C10H12O/c1-3-10(11)7(2)8-4-5-9(10)6-8/h1,8-9,11H,2,4-6H2/t8-,9-,10-/m0/s1
InChIKeyZAHQSGVJUNKRNT-GUBZILKMSA-N
XLogP1.34
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-2-ethynyl-3-methylidenebicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1S,2S,4S)-2-ethynyl-3-methylidenebicyclo[2.2.1]heptan-2-ol (CID 129389246) is (1S,2S,4S)-2-ethynyl-3-methylidenebicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1S,2S,4S)-2-ethynyl-3-methylidenebicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1S,2S,4S)-2-ethynyl-3-methylidenebicyclo[2.2.1]heptan-2-ol is C#C[C@]1(O)C(=C)[C@H]2CC[C@H]1C2.
What is the InChIKey of (1S,2S,4S)-2-ethynyl-3-methylidenebicyclo[2.2.1]heptan-2-ol?
The InChIKey is ZAHQSGVJUNKRNT-GUBZILKMSA-N. The full InChI is InChI=1S/C10H12O/c1-3-10(11)7(2)8-4-5-9(10)6-8/h1,8-9,11H,2,4-6H2/t8-,9-,10-/m0/s1.
What are the key properties of (1S,2S,4S)-2-ethynyl-3-methylidenebicyclo[2.2.1]heptan-2-ol?
(1S,2S,4S)-2-ethynyl-3-methylidenebicyclo[2.2.1]heptan-2-ol has a molecular weight of 148.21 g/mol, XLogP of 1.34, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-2-ethynyl-3-methylidenebicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 129389246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).